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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Magnetic Proximity Effects in Iron Germanium Telluride/Platinum Heterostructures

Van der Waals (vdW) magnetic materials have attracted considerable attention for use in spintronic devices such as those controlled by spin–orbit torque (SOT). Such SOT-driven devices are typically fabricated by bringing a vdW magnet in proximity to a spin–charge conversion layer to achieve current-driven magnetization switching. Here, we show that such structures fabricated with iron germanium telluride (FGT) and platinum can exhibit emergent magnetic properties, which we attribute to magnetic proximity effects at the FGT/Pt interface. These changes manifest as increased perpendicular magnetic anisotropy and the emergence of additional magnetization reversal steps as probed by magneto-transport, with the most significant changes appearing in thinner flakes. The behavior was found to be robust and consistently appeared in samples made with crystals from different vendors. In conclusion, our results demonstrate the potential for engineering vdW spintronic systems through magnetic proximity effects.

2D magnet↗
DOE OSTI2016

The conversion of CO 2 to methanol on orthorhombic β-Mo 2 C and Cu/β-Mo 2 C catalysts: Mechanism for admetal induced change in the selectivity and activity

Here, the conversion of CO 2 into methanol catalyzed by β-Mo 2 C and Cu/β-Mo 2 C surfaces has been investigated by means of a combined experimental and theoretical study. Experiments have shown the direct activation and dissociation of the CO 2 molecule on bare β-Mo 2 C, whereas on Cu/β-Mo 2 C, CO 2 must be assisted by hydrogen for its conversion. Methane and CO are the main products on the clean surface and methanol production is lower. However, the deposition of Cu clusters avoids methane formation and increases methanol production even above that corresponding to a model of the technical catalyst. DFT calculations on surface models of both possible C- and Mo-terminations corroborate the experimental observations. Calculations for the clean Mo-terminated surface reveal the existence of two possible routes for methane production (C + 4H → CH 4 ; CH 3 O + 3H → CH 4 + H 2 O) which are competitive with methanol synthesis, displaying slightly lower energy barriers. On the other hand, a model for Cu deposited clusters on the Mo-terminated surface points towards a new route for methanol and CO production avoiding methane formation. The new route is a direct consequence of the generation of a Mo 2 C–Cu interface. The present experimental and theoretical results entail the interesting catalytic properties of Mo 2 C as an active support of metallic nanoparticles, and also illustrate how the deposition of a metal can drastically change the activity and selectivity of a carbide substrate for CO 2 hydrogenation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Diffusive confinement of free radical intermediates in the OH radical oxidation of semisolid aerosols

Multiphase chemical reactions (gas + solid/liquid) involve a complex interplay between bulk and interface chemistry, diffusion, evaporation, and condensation. Reactions of atmospheric aerosols are an important example of this type of chemistry: the rich array of particle phase states and multiphase transformation pathways produce diverse but poorly understood interactions between chemistry and transport. Their chemistry is of intrinsic interest because of their role in controlling climate. Their characteristics also make them useful models for the study of principles of reactivity of condensed materials under confined conditions. Previously, we have reported a computational study of the oxidation chemistry of a liquid aliphatic aerosol. In this study, we extend the calculations to investigate nearly the same reactions at a semisolid gas-aerosol interface. A reaction-diffusion model for heterogeneous oxidation of triacontane by hydroxyl radicals (OH) is described, and its predictions are compared to measurements of aerosol size and composition, which evolve continuously during oxidation. Our results are also explicitly compared to those obtained for the corresponding liquid system, squalane, to pinpoint salient elements controlling reactivity. The diffusive confinement of the free radical intermediates at the interface results in enhanced importance of a few specific chemical processes such as the involvement of aldehydes in fragmentation and evaporation, and a significant role of radical-radical reactions in product formation. The simulations show that under typical laboratory conditions semisolid aerosols have highly oxidized nanometer-scale interfaces that encapsulate an unreacted core and may confer distinct optical properties and enhanced hygroscopicity. This highly oxidized layer dynamically evolves with reaction, which we propose to result in plasticization. The validated model is used to predict chemistry under atmospheric conditions, where the OH radical concentration is much lower. The oxidation reactions are more strongly influenced by diffusion in the particle, resulting in a more liquid-like character.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

32 examples of LLM applications in materials science and chemistry: towards automation, assistants, agents, and accelerated scientific discovery

Abstract Large language models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent developments demonstrate that the latest class of models are able to integrate structured and unstructured data, assist in hypothesis generation, and streamline research workflows. To explore the frontier of LLM capabilities across the research lifecycle, we review applications of LLMs through 32 total projects developed during the second annual LLM hackathon for applications in materials science and chemistry, a global hybrid event. These projects spanned seven key research areas: (1) molecular and material property prediction, (2) molecular and material design, (3) automation and novel interfaces, (4) scientific communication and education, (5) research data management and automation, (6) hypothesis generation and evaluation, and (7) knowledge extraction and reasoning from the scientific literature. Collectively, these applications illustrate how LLMs serve as versatile predictive models, platforms for rapid prototyping of domain-specific tools, and much more. In particular, improvements in both open source and proprietary LLM performance through the addition of reasoning, additional training data, and new techniques have expanded effectiveness, particularly in low-data environments and interdisciplinary research. As LLMs continue to improve, their integration into scientific workflows presents both new opportunities and new challenges, requiring ongoing exploration, continued refinement, and further research to address reliability, interpretability, and reproducibility.

Computer Science↗
DOE OSTI2023

Two first-order phase transitions in hybrid compact stars: Higher-order multiplet stars, reaction modes, and intermediate conversion speeds

We study compact stars with hybrid equations of state consisting of a nuclear outer region and two nested quark phases, each separated from the lower density phase by a strong first-order phase transition. The stability of these models is determined by calculating their radial oscillation modes with different conversion rates between adjacent phases and hence junction conditions for the modes at the phase separation interface between them. In the case when the timescale of transition is faster than the period of oscillations, we recover the traditional stability criterion implying that ∂M/∂ρ c > 0 on the stable branch(es), where M is the mass and ρ c is the central density. In the opposite limit of slow conversion, we find stable stellar multiplets beyond triplets consisting of stars that are stable by the usual criterion plus slow-conversion (denoted by s) hybrid stars with ∂M/∂ρ c < 0 that are stabilized due to an alternative junction condition on the fluid displacement field at the interface reflecting the slow rate of conversion. We also study the properties of the reaction mode, the radial mode that only exists for stars with rapid (abbreviated by r) phase transitions, in stars with either two rapid phase transitions or alternating rapid and slow phase transitions for the first time. Here, the implications of alternative junction conditions are also examined, with these conditions generally being found to provide stability properties similar to those for a slow conversion rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Surface Plasmon Polaritons at the Boundary of a Graphene-Based Thin-Layer Medium

Properties of surface plasmon polaritons of the TM type at the interface of an isotropic insulator and a periodic graphene–insulator structure have been investigated. It is established that the presence of graphene in this structure allows one to obtain (in certain frequency ranges) negative effective permittivity and implement the condition for the existence of a surface wave that is practically unabsorbed. The influence of the graphene content in the structure on the characteristics of plasmon polaritons (in particular, the possibility of their significant slowing-down) is demonstrated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Material platforms for optical metasurfaces

Optical metasurfaces are judicously engineered electromagnetic interfaces that can control and manipulate many of light’s quintessential properties, such as amplitude, phase, and polarization. These artificial surfaces are composed of subwavelength arrays of optical antennas that experience resonant light-matter interaction with incoming electromagnetic radiation. Their ability to arbitrarily engineer optical interactions has generated considerable excitement and interest in recent years and is a promising methodology for miniaturizing optical components for applications in optical communication systems, imaging, sensing, and optical manipulation. However, development of optical metasurfaces requires progress and solutions to inherent challenges, namely large losses often associated with the resonant structures; large-scale, complementary metal-oxide-semiconductor-compatible nanofabrication techniques; and incorporation of active control elements. Furthermore, practical metasurface devices require robust operation in high-temperature environments, caustic chemicals, and intense electromagnetic fields. Although these challenges are substantial, optical metasurfaces remain in their infancy, and novel material platforms that offer resilient, low-loss, and tunable metasurface designs are driving new and promising routes for overcoming these hurdles. In this review, we discuss the different material platforms in the literature for various applications of metasurfaces, including refractory plasmonic materials, epitaxial noble metal, silicon, graphene, phase change materials, and metal oxides. We identify the key advantages of each material platform and review the breakthrough devices that were made possible with each material. Finally, we provide an outlook for emerging metasurface devices and the new material platforms that are enabling such devices.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Radiation Effects on High Thermal Conductivity Fuels (Final Scientific Report)

High thermal conductivity nuclear fuels offer important potential advantages over traditional oxide-based fuels such as higher burnup, reduction in fission gas release, and better overall safety of the reactor system. One interesting approach to high thermal conductivity fuels utilizes high thermal conductivity nonfissile additives to UO 2 fuel to lower the fuel operating temperature and thereby take advantage of the highly favorable radiation resistance of UO 2 at lower operating temperatures. However, differential swelling between the matrix and high conductivity additive phases during high dose irradiation could lead to internal cracking and poor performance. In the current study, ceria (CeO 2 ) and zirconia (ZrO 2 ) surrogate matrices were used to model UO 2 behavior. Al 2 O 3 or SiC in the form of nanoscale powder or platelets, respectively, were used for the high conductivity second phase. The nuclear fuel surrogates were sintered to achieve densities greater than 93% of the ideal values. Scanning electron microscopy (SEM) imaging and X-ray diffraction confirmed the uniform distribution of the second phase and that no intermetallic second phase was formed during sintering. The thermal conductivity of the sintered samples was measured from 50°C to 900°C and revealed an important increase compared to pure CeO2 and ZrO2 pellets. Samples were irradiated with 20 MeV Ni6+ ions at midrange doses ranging from 1 to 15 displacements per atom (dpa) and temperatures from 300°C to 700°C. Post irradiation characterization revealed a good stability of the samples at low to medium doses (1 to 5 dpa) but showed a significant microstructural deterioration and decrease of the mechanical properties at 15 dpa. Although microcracking is not observed at the interface between the matrix and high conductivity phase for any investigated irradiation condition, the strength degradation at 15 dpa suggests that these high thermal conductivity fuel forms may not be suitable for high burnup applications in current or proposed fission reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Engineered Barrier System Research Activities at SNL: FY25 Report

This report describes research and development (R&D) activities conducted at Sandia National Laboratories (SNL) during Fiscal Year 2025 (FY25) specifically related to the Engineered Barrier System (EBS) Properties & Processes Work Package in the Spent Fuel and High-Level Waste Disposition (SFHLWD) Campaign supported by the United States (U.S.) Department of Energy (DOE). SNL activities focus on understanding EBS component evolution and interactions within the EBS, as well as interactions between the host media and the EBS. The team represented in this report consists of individuals from SNL, Argonne National Laboratory (Advanced Photon Source), and Vanderbilt University. The activities represented in this report include development of anion sorbent materials for buffer formulations, properties of pure bentonite and bentonite mixtures, and characterization of cement interfaces relevant to the EBS. The SNL EBS activities also leverage interactions with EBS teams from other national laboratories, and international collaborations to ensure that the DOE program is active and abreast of the latest advances in nuclear waste disposal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Atomic-Layer Engineering of La 2-x Sr x CuO 4 —La 2-x Sr x ZnO 4 Heterostructures

The fabrication of trilayer superconductor-insulator-superconductor (SIS) Josephson junctions with high-temperature superconductor (HTS) electrodes requires atomically perfect interfaces. Therefore, despite great interest and efforts, this remained a challenge for over three decades. Here, we report the discovery of a new family of metastable materials, La 2-x Sr x ZnO 4 (LSZO), synthesized by atomic-layer-by-layer molecular beam epitaxy (ALL-MBE). We show that LSZO is insulating and epitaxially compatible with an HTS compound, La 2-x Sr x CuO 4 (LSCO). Since the “parent” compound La 2-x Sr x ZnO 4 (LZO) is easier to grow, here we focus on this material as our insulating layer. Growing LZO at very low temperatures to reduce cation interdiffusion makes LSCO/LZO interfaces atomically sharp. We show that in LSCO/LZO/LSCO trilayers, the superconducting properties of the LSCO electrodes remain undiminished, unlike in previous attempts with insulator barriers made of other materials. This opens prospects to produce high-quality HTS tunnel junctions.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Asymptotic Expansions and Estimates for the Capillary Problem

The asymptotic properties for the small Bond number B of the equilibrium capillary interface interior to a circular cylindrical tube vertically dipped in an infinite reservoir of liquid are discussed. (The Bond number B is a dimensionless parameter which is the ratio of gravitational to capillary forces.) The formal expansion in powers of B of the solution to the differential equation describing the equilibrium surface (as can be obtained by standard perturbation methods) is proved to be truly asymptotic -- to all orders and uniformly in the variable and parameter gamma, the contact angle. Sequences of general estimates, in closed form, from above and from below, are also given for the solution and related functions. The M-th term in these sequences are asymptotically exact to order m. An idiosyncrasy of the problem, crucial in obtaining these estimates, is the absolute monotonicity of the structural function of the system in integral form.

Brulois, F. P.↗
NASA NTRS1983

Transient flow analysis of the AEDC/HPDE MHD generator

A hybrid Lax-Wendroff/Method of Characteristics computer code has been developed for numerical simulation of flow transients associated with the operation of MHD generator facilities. The code employs the shock-fitting method, with an Eulerian formulation of the basic conservation equations and explicit tracking of shock waves. Pressure, temperature, and velocity are used as primary integration variables to simplify interfacing of the code with real-gas thermodynamic and transport property tables. Application of the code to the simulation of selected transients for the AEDC/HPDE MHD generator produced results that are in good agreement with experimental observations.

Wilson, D. R.↗
NASA NTRS1987

Characteristics of annealed p/n junctions between GaAs and Si(100)

Electrical characteristics of a GaAs(p)/Si(n) interface were determined from capacitance-voltage, current-voltage, and secondary ion mass spectroscopy (SIMS) measurements and compared to those on GaAs(p) epitaxial layers on GaAs(n) substrates. The comparison was made between the junctions as grown, and after an anneal at 850 C for 20 min in 10 percent forming gas under an As overpressure. For the GaAs/Si junction the ideality factor changed from 2 or larger to 1.5 and the apparent intercept voltage changed from 2.5 to 1.3 V after annealing. For the GaAs homojunction, the intercept voltage increased from 1.1 to 1.3 V. In addition, the excess current in the forward and reverse bias conditions dropped drastically in the heterojunction. No movement of the metallurgical junction was discernible to within the resolution capability of SIMS. The junction properties obtained by annealing suggest an atomic restructuring of the Si(100) interface during growth or annealing. These new results raise the possibility that the GaAs/Si interface can be made into an electrically viable junction and incorporated into active devices.

Unlu, M. S.↗
NASA NTRS1990

Compatibility of Fe-40Al with various fibers

Chemical reaction can occur at the fiber/matrix interface of intermetallic matrix composites, leading to a degradation of mechanical properties. Fe-40Al matrix composites were fabricated using SiC, B, W, Mo-base, and Al2O3 fibers. Composite samples were heat treated up to 1500 K to study the reaction kinetics, and reaction rates were determined from reaction zone thickness measurements. The Al2O3 and W fibers were found to be compatible with the Fe-40Al matrix, while the Mo-based fibers reacted moderately and the B and SiC fibers reacted severely. Experimental results are compared to theoretical thermodynamic predictions.

Draper, S. L.↗
NASA NTRS1992

Thermal conductance of two interface materials and their applications in space systems

The temperature control of spacecraft and instrument systems and subsystems requires heat transfer interface materials that possess good thermal and structural characteristics, among other properties, to respond to the vacuum environment of space. These materials must be easy to apply to, and remove from, the surfaces where they are applied, and must be able to withstand power dissipation extremes, and be used for different clamping configurations and pressures. Silicone based greases, used in the past, tend to migrate and to contaminate nearby surfaces. Bare metal to metal contact offers low thermal conductance and difficulties in estimating the actual heat transfer. Several polymeric materials containing different thermal conductive compounds and structural reinforcements were prepared to overcome grease and metal problems. Two polymeric materials were evaluated: Cho-Therm 1671 elastomer; and the CV-2946, a conductive RTV silicone. Tests were done to learn more about these products. Results indicate that the tightly bolted, torqued fixtures did not buckle or distort, and provided optimum thermal conductance. Fixtures simulating actual spacecraft configuration suffered bowing and separating.

Scialdone, J. J.↗
NASA NTRS1992

The Ulysses mission

The Ulysses mission is unique in the history of the exploration of solar system by spacecraft. The path followed by Ulysses will make it possible, for the first time, to explore the heliosphere within a few astronomical units of the sun over the full range of heliographic latitudes, thereby providing the first characterization of the uncharted third heliospheric dimension. Advanced scientific instrumentation carried on board the spacecraft is designed to measure the properties of the heliospheric magnetic field, the solar wind, the sun/wind interface, solar radio bursts and plasma waves, solar energetic particles and galactic cosmic rays, solar X-rays, and interplanetary/interstellar neutral gas and dust. Ulysses will also be used to detect cosmic gamma-ray bursts and search for gravitational waves. The mission, a collaboration between ESA and NASA, was launched in October 1990 and employs a Jupiter gravity-assist to achieve the trajectory extending to high solar latitudes. The paper describes the characteristics of the Ulysses mission in order to establish a framework within which to better understand the objectives and goals of the scientific investigations.

Wenzel, K.-P.↗
NASA NTRS1993

Clustered engine study

Several topics are presented in viewgraph form which together encompass the preliminary assessment of nuclear thermal rocket engine clustering. The study objectives, schedule, flow, and groundrules are covered. This is followed by the NASA groundrules mission and our interpretation of the associated operational scenario. The NASA reference vehicle is illustrated, then the four propulsion system options are examined. Each propulsion system's preliminary design, fluid systems, operating characteristics, thrust structure, dimensions, and mass properties are detailed as well as the associated key propulsion system/vehicle interfaces. A brief series of systems analysis is also covered including: thrust vector control requirements, engine out possibilities, propulsion system failure modes, surviving system requirements, and technology requirements. An assessment of vehicle/propulsion system impacts due to the lessons learned are presented.

Shepard, Kyle↗